MMsINC Database Search


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MMsINC code: MMs00636533

Type: Neutral
Formula: C₁₆H₁₇BrO₆

SMILES:

Brc1cc2oc(C)c(c2cc1OCC(OCC)=O)C(OCC)=O

InChI:

InChI=1/C16H17BrO6/c1-4-20-14(18)8-22-13-6-10-12(7-11(13)17)23-9(3)15(10)16(19)21-5-2/h6-7H,4-5,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1479 kcal/mol

Physical Properties
Molecular Weight: 385.21 g/mol	logS: -5.72869	SlogP: 3.62232	Reactive groups: 1

Topological Properties
Globularity: 0.036211	Sterimol/B1: 3.29984	Sterimol/B2: 3.54963	Sterimol/B3: 4.82367
Sterimol/B4: 8.90162	Sterimol/L: 16.6259

Surface and Volume Properties
Accessible surface: 631.303	Positive charged surface: 355.795	Negative charged surface: 269.944	Volume: 314.5
Hydrophobic surface: 497.361	Hydrophilic surface: 133.942

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.